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	Preferential interaction between DNA and small ions in mixed-size counterion systems: Monte Carlo simulation and density functional study
	Wang, Ke ; Yu, Yang-Xin ; Gao, Guang-Hua ; Luo, Guang-Sheng
	2010-05-07 ; 2010-05-07
关键词	RESTRICTED-PRIMITIVE-MODEL ELECTRIC DOUBLE-LAYER FREE-ENERGY MODEL POISSON-BOLTZMANN CALCULATIONS POLY-ELECTROLYTE THEORIES HARD-SPHERE FLUID POLYELECTROLYTE SOLUTIONS COMPETITIVE-BINDING K+ IONS SALT Physics, Atomic, Molecular & Chemical
中文摘要	Competitive binding between counterions around DNA molecule is characterized using the preferential interaction coefficient of individual ion in single and mixed electrolyte solutions. The canonical Monte Carlo (MC) simulation, nonlinear Poisson-Boltzmann (PB) equation, and density functional theory (DFT) proposed in our previous work [Wang, Yu, Gao, and Luo, J. Chem. Phys. 123, 234904 (2005)] are utilized to calculate the preferential interaction coefficients. The MC simulations and theoretical results show that for single electrolyte around DNA, the preferential interaction coefficient of electrolyte decreases as the cation size is increased, indicating that the larger cation has less accumulation ability in the vicinity of DNA. For the mixed electrolyte solution, it is found that cation diameter has a significant effect on the competitive ability while anion diameter has a negligible effect. It proves that the preferential interaction coefficients of all ions decrease as the total ionic concentration is increased. The DFT generally has better performance than the PB equation does when compared to the MC simulation data. The DFT behaves quite well for the real ionic solutions such as the KCl-NaCl-H2O, NaCl-CaCl2-H2O, and CaCl2-MgCl2-H2O systems. (c) 2007 American Institute of Physics.
语种	英语 ; 英语
出版者	AMER INST PHYSICS ; MELVILLE ; CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/17883]
专题	清华大学
推荐引用方式 GB/T 7714	Wang, Ke,Yu, Yang-Xin,Gao, Guang-Hua,et al. Preferential interaction between DNA and small ions in mixed-size counterion systems: Monte Carlo simulation and density functional study[J],2010, 2010.
APA	Wang, Ke,Yu, Yang-Xin,Gao, Guang-Hua,&Luo, Guang-Sheng.(2010).Preferential interaction between DNA and small ions in mixed-size counterion systems: Monte Carlo simulation and density functional study..
MLA	Wang, Ke,et al."Preferential interaction between DNA and small ions in mixed-size counterion systems: Monte Carlo simulation and density functional study".(2010).

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